9922398
  -OEChem-04262406013D

 40 40  0     1  0  0  0  0  0999 V2000
    0.7801    0.2359   -1.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488   -1.5253    0.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086   -3.4403   -0.5808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982   -2.5032    1.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2836    1.7473    1.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9297    1.5375   -1.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119    0.7338    0.1784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167   -0.5425    0.2833 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6952   -1.4384   -0.3081 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    0.7083    0.7492 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1385    2.1707    1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    2.9205   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134    2.0962   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627    0.1131   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231   -0.3893    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5515   -1.1824   -0.4964 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7019   -0.2344   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0393   -0.1492   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054    0.3206    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940   -2.4190    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6359    1.2403   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694    0.1024    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010    2.4549    2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0693    2.3974    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    3.9605    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962    2.9193   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9669    2.4186    0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450    2.1352   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6132   -0.5484    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807   -1.5194   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3036    0.6085   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943   -0.7638   -1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435    0.5490    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0360    0.2513   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391    0.8864    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482   -0.5046    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6578   -1.3343   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7531   -1.7854    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122   -4.2347   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0058    2.3582    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 20  1  0  0  0  0
  3 39  1  0  0  0  0
  4 20  2  0  0  0  0
  5 21  1  0  0  0  0
  5 40  1  0  0  0  0
  6 21  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 29  1  0  0  0  0
  9 18  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9922398

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
9
32
34
7
20
27
8
10
29
14
13
30
33
4
11
5
26
17
16
22
12
15
21
25
31
23
2
19
24
18
6
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.36
13 0.3
14 0.57
15 0.57
16 0.36
18 0.33
19 0.06
2 -0.57
20 0.66
21 0.66
29 0.37
3 -0.65
37 0.36
38 0.36
39 0.5
4 -0.57
40 0.5
5 -0.65
6 -0.57
7 -0.66
8 -0.73
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
1 9 cation
1 9 donor
3 3 4 20 anion
3 5 6 21 anion
5 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0097675E00000001

> <PUBCHEM_MMFF94_ENERGY>
37.4162

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.016

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17688590880458255746
10906281 52 18058466347403123820
11405975 8 18337107972853597600
11578080 2 17273680160395840312
116883 192 18200882764529339028
124424 183 18202563985957511685
12500047 106 18408600396339973599
12507560 18 18341329998567100489
12507560 40 18267304407580224856
12549972 3 18200024191464913747
12553582 1 18263912277207679250
12633257 1 18262220175735223954
12788726 201 18127126377749890552
13135754 10 16661509444087336339
13583140 156 17415551275535953072
14289901 80 17979070810145116306
15099037 51 18341049635849723671
15238133 3 18340779156211278844
15295992 7 18271530883460244729
15531645 54 18341895147496349740
17349148 13 16845579724747937575
18186145 218 17967802899262163336
192875 21 17632577141223927473
20286276 3 18193843858269976270
21033648 29 18114725071984441181
21065198 57 18339360897801021116
21503847 285 17458344160467633420
21524375 3 18409445865590710823
221490 88 18192436483840090826
23402539 116 17846493691223167073
23558518 356 17970910200426281747
23559900 14 18343016718704022544
3084891 72 18271806770388882913
335352 9 18412263908927781700
350125 39 18336831991483430427
5104073 3 18263356044519806000
543358 83 18409729569423235504
59124914 9 18268427928613937969
59755656 520 18409443679573839151
6328613 192 18411143537029555324
633830 44 17241045521754869000
6913067 236 9655287103699249102
7399639 24 17406826762206806113
9709674 26 18047469203948617258

> <PUBCHEM_SHAPE_MULTIPOLES>
382.01
10.65
3.15
1.03
0.42
0.82
0
-1.47
-0.73
1.2
0.36
0.6
-0.01
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
770.895

> <PUBCHEM_SHAPE_VOLUME>
221.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$